▎ 摘　　要

The structure property relationship of pristine and amine functionalized graphene nanoflakes (AFGs) in the presence of Li atom are investigated using ab initio methods. Theoretical infrared spectra (IR) of AFGs having three characteristic bands for amine group ensure the edge functionalization of nanoflakes. Density functional theory (DFT) calculations demonstrate that lithium (Li) is prone to adsorb onto AFGs rather than pristine one and the adsorption and desorption energies increase with the increment of the degree of functionalization. Furthermore, this rigorous investigation of relevant electronic properties of AFGs indicate that it can be a potential candidate as anode in Li-ion batteries. (C) 2014 Elsevier B.V. All rights reserved.